methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C19H20O6 — CID 7094288

IUPACmethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C19H20O6/c1-10-17-13(20)7-12(9-16(17)25-18(10)19(21)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-6,8,12H,7,9H2,1-4H3/t12-/m1/s1
InChIKeyPXNXKTMSQOWERD-GFCCVEGCSA-N
MW344.36 g/mol
LogP3.30
Rot. Bonds4

About methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 7094288) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID7094288
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Namemethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2
InChIInChI=1S/C19H20O6/c1-10-17-13(20)7-12(9-16(17)25-18(10)19(21)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-6,8,12H,7,9H2,1-4H3/t12-/m1/s1
InChIKeyPXNXKTMSQOWERD-GFCCVEGCSA-N
XLogP3.30
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

methyl (6S)-6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 7094160
methyl 6-(2-methoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 4838055
butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
[(1R,2S)-2-methylcyclopentyl] (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 27136962
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894920
methyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995633
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138791
ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2236351
methyl (4S,7S)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1017233
methyl 4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138051
methyl 4-[(4S,7S)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinolin-4-yl]benzoate
CID 41123558

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 7094288) is methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is COC(=O)c1oc2c(c1C)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C2.
What is the InChIKey of methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is PXNXKTMSQOWERD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20O6/c1-10-17-13(20)7-12(9-16(17)25-18(10)19(21)24-4)11-5-6-14(22-2)15(8-11)23-3/h5-6,8,12H,7,9H2,1-4H3/t12-/m1/s1.
What are the key properties of methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7094288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).